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metadynamics

Here are 2 public repositories matching this topic...

NNairIITK / Enhanced_Sampling_Methods_Tutorials

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

md metadynamics rest2 tass umbellasampling tamd remd

Updated Feb 11, 2021
Shell

ajaymur91 / CLIPS

Fast estimation of ion-pairing for screening electrolytes

free-energy gromacs pmf plumed metadynamics cations free-energy-calculations potential-of-mean-force opes

Updated Aug 23, 2022
Shell

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